REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2ao7_1_A DATA FIRST_RESID 483 DATA SEQUENCE CcYXXXXXXX XXXKLKPGKQ cSPSQGPccT AHcAFKSKTE KcRDDSDcAK DATA SEQUENCE EGIcNGITAL cPASDPKPNF TDcNRHTQVc INGQcAGSIc EKHGLEEcTc DATA SEQUENCE XXXXXXXXKE LcHVccMKKM EPSTcASTGS VQWNKYFLGR TITLQPGSPc DATA SEQUENCE NDFRGYcDVF MRcR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 483 C HA 0.000 nan 4.460 nan 0.000 0.325 483 C C 0.000 175.022 174.990 0.053 0.000 1.270 483 C CA 0.000 59.048 59.018 0.049 0.000 1.963 483 C CB 0.000 27.726 27.740 -0.024 0.000 2.134 484 c N 0.386 119.071 118.600 0.141 0.000 2.598 484 c HA 0.308 4.878 4.570 0.000 0.000 0.291 484 c C 1.257 175.465 174.090 0.197 0.000 1.437 484 c CA 0.560 56.947 56.329 0.097 0.000 1.864 484 c CB -1.402 41.109 42.510 0.002 0.000 2.068 484 c HN 0.705 nan 8.230 nan 0.000 0.618 497 L N 1.684 122.963 121.223 0.094 0.000 2.395 497 L HA 0.399 4.739 4.340 0.000 0.000 0.269 497 L C 0.286 177.181 176.870 0.042 0.000 1.133 497 L CA -0.829 54.057 54.840 0.077 0.000 0.812 497 L CB 0.671 42.747 42.059 0.028 0.000 1.125 497 L HN 0.448 nan 8.230 nan 0.000 0.452 498 K N 2.091 122.512 120.400 0.035 0.000 2.180 498 K HA 0.240 4.561 4.320 0.000 0.000 0.251 498 K C -2.227 174.375 176.600 0.003 0.000 1.014 498 K CA -1.502 54.794 56.287 0.014 0.000 0.913 498 K CB 0.245 32.749 32.500 0.008 0.000 1.008 498 K HN 0.277 nan 8.250 nan 0.000 0.490 499 P HA -0.047 nan 4.420 nan 0.000 0.266 499 P C 0.457 177.752 177.300 -0.009 0.000 1.195 499 P CA 0.744 63.842 63.100 -0.002 0.000 0.768 499 P CB 0.510 32.209 31.700 -0.001 0.000 0.838 500 G N 0.999 109.792 108.800 -0.012 0.000 2.234 500 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 500 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 500 G C 0.063 174.940 174.900 -0.039 0.000 0.987 500 G CA -0.006 45.083 45.100 -0.019 0.000 0.625 500 G HN 0.496 nan 8.290 nan 0.000 0.532 501 K N 0.575 120.948 120.400 -0.046 0.000 2.205 501 K HA 0.482 4.802 4.320 0.000 0.000 0.279 501 K C 1.208 177.727 176.600 -0.135 0.000 1.027 501 K CA -0.369 55.869 56.287 -0.082 0.000 0.932 501 K CB 1.286 33.750 32.500 -0.059 0.000 1.032 501 K HN 0.486 nan 8.250 nan 0.000 0.466 502 Q N -0.028 119.620 119.800 -0.253 0.000 2.339 502 Q HA 0.062 4.402 4.340 0.000 0.000 0.205 502 Q C 0.355 176.051 176.000 -0.505 0.000 0.925 502 Q CA 0.456 55.981 55.803 -0.463 0.000 0.898 502 Q CB 0.234 28.454 28.738 -0.865 0.000 1.013 502 Q HN 0.820 nan 8.270 nan 0.000 0.504 503 c N -4.126 114.257 118.600 -0.361 0.000 3.165 503 c HA 0.627 5.197 4.570 0.000 0.000 0.345 503 c C -0.953 173.017 174.090 -0.201 0.000 1.367 503 c CA -1.363 54.822 56.329 -0.239 0.000 1.205 503 c CB 1.297 43.674 42.510 -0.222 0.000 1.447 503 c HN 0.005 nan 8.230 nan 0.000 0.451 504 S N 1.379 116.944 115.700 -0.225 0.000 2.519 504 S HA 0.702 5.172 4.470 0.000 0.000 0.309 504 S C -1.276 173.188 174.600 -0.227 0.000 1.100 504 S CA -1.019 57.001 58.200 -0.300 0.000 1.059 504 S CB 1.561 64.349 63.200 -0.687 0.000 1.008 504 S HN 0.761 nan 8.310 nan 0.000 0.478 505 P HA -0.238 nan 4.420 nan 0.000 0.219 505 P C 1.570 178.814 177.300 -0.093 0.000 1.149 505 P CA 1.866 64.916 63.100 -0.084 0.000 0.835 505 P CB -0.247 31.424 31.700 -0.049 0.000 0.778 506 S N 0.794 116.399 115.700 -0.158 0.000 2.365 506 S HA -0.271 4.199 4.470 0.000 0.000 0.225 506 S C 2.054 176.596 174.600 -0.096 0.000 1.039 506 S CA 1.413 59.536 58.200 -0.129 0.000 1.033 506 S CB -1.641 61.438 63.200 -0.202 0.000 0.887 506 S HN 0.304 nan 8.310 nan 0.000 0.447 507 Q N 1.433 121.158 119.800 -0.125 0.000 2.439 507 Q HA 0.332 4.672 4.340 0.000 0.000 0.211 507 Q C 0.996 176.982 176.000 -0.025 0.000 0.978 507 Q CA 0.552 56.316 55.803 -0.065 0.000 0.897 507 Q CB -0.395 28.307 28.738 -0.060 0.000 0.956 507 Q HN 0.772 nan 8.270 nan 0.000 0.483 508 G N -0.068 108.718 108.800 -0.023 0.000 2.340 508 G HA2 0.069 4.029 3.960 0.000 0.000 0.300 508 G HA3 0.069 4.029 3.960 0.000 0.000 0.300 508 G C -2.809 172.093 174.900 0.003 0.000 1.488 508 G CA -0.882 44.217 45.100 -0.002 0.000 0.878 508 G HN -0.232 nan 8.290 nan 0.000 0.618 509 P HA 0.110 nan 4.420 nan 0.000 0.242 509 P C 0.872 178.186 177.300 0.023 0.000 1.197 509 P CA 0.525 63.631 63.100 0.010 0.000 0.765 509 P CB 0.086 31.789 31.700 0.006 0.000 0.936 510 c N 0.039 118.663 118.600 0.040 0.000 2.404 510 c HA 0.383 4.954 4.570 0.000 0.000 0.325 510 c C 0.861 175.017 174.090 0.110 0.000 1.363 510 c CA -0.484 55.886 56.329 0.068 0.000 1.775 510 c CB -1.912 40.638 42.510 0.067 0.000 2.254 510 c HN 0.300 nan 8.230 nan 0.000 0.568 511 c N 2.152 120.790 118.600 0.063 0.000 2.482 511 c HA 0.670 5.240 4.570 0.000 0.000 0.317 511 c C 0.766 174.864 174.090 0.013 0.000 1.197 511 c CA -0.107 56.243 56.329 0.034 0.000 1.432 511 c CB 0.415 42.919 42.510 -0.010 0.000 2.062 511 c HN 0.712 nan 8.230 nan 0.000 0.471 512 T N 2.577 117.138 114.554 0.013 0.000 2.813 512 T HA 0.385 4.736 4.350 0.000 0.000 0.297 512 T C 1.286 176.016 174.700 0.050 0.000 1.036 512 T CA 0.234 62.355 62.100 0.034 0.000 1.044 512 T CB 1.061 69.954 68.868 0.041 0.000 0.993 512 T HN 1.185 nan 8.240 nan 0.000 0.535 513 A N 0.262 123.141 122.820 0.098 0.000 2.125 513 A HA -0.055 4.265 4.320 0.000 0.000 0.219 513 A C 1.560 179.195 177.584 0.086 0.000 1.156 513 A CA 1.171 53.268 52.037 0.100 0.000 0.671 513 A CB -1.056 18.032 19.000 0.148 0.000 0.794 513 A HN 0.954 nan 8.150 nan 0.000 0.459 514 H N -1.980 117.071 119.070 -0.032 0.000 2.507 514 H HA 0.273 4.829 4.556 0.000 0.000 0.294 514 H C 0.446 175.738 175.328 -0.060 0.000 1.064 514 H CA -0.271 55.756 56.048 -0.036 0.000 1.138 514 H CB -0.550 29.195 29.762 -0.029 0.000 1.515 514 H HN 0.480 nan 8.280 nan 0.000 0.547 515 c N -0.057 118.536 118.600 -0.012 0.000 4.533 515 c HA 0.044 4.614 4.570 0.000 0.000 0.304 515 c C 0.880 174.872 174.090 -0.163 0.000 1.316 515 c CA 0.022 56.294 56.329 -0.095 0.000 2.053 515 c CB -2.893 39.561 42.510 -0.094 0.000 1.242 515 c HN 0.726 nan 8.230 nan 0.000 0.758 516 A N -0.929 121.802 122.820 -0.148 0.000 2.475 516 A HA 0.838 5.158 4.320 0.000 0.000 0.301 516 A C -0.372 177.115 177.584 -0.162 0.000 1.059 516 A CA -0.551 51.354 52.037 -0.220 0.000 0.710 516 A CB 0.814 19.762 19.000 -0.087 0.000 1.288 516 A HN 0.498 nan 8.150 nan 0.000 0.408 517 F N 1.877 121.826 119.950 -0.002 0.000 2.563 517 F HA 0.144 4.671 4.527 0.000 0.000 0.363 517 F C 1.299 177.096 175.800 -0.005 0.000 1.123 517 F CA 0.525 58.521 58.000 -0.007 0.000 1.307 517 F CB 0.744 39.739 39.000 -0.008 0.000 1.115 517 F HN 0.474 nan 8.300 nan 0.000 0.592 518 K N 1.256 121.770 120.400 0.189 0.000 2.120 518 K HA 0.232 4.552 4.320 0.000 0.000 0.245 518 K C 0.223 176.874 176.600 0.084 0.000 1.024 518 K CA -0.617 55.728 56.287 0.098 0.000 0.906 518 K CB 0.764 33.302 32.500 0.065 0.000 1.051 518 K HN 0.727 nan 8.250 nan 0.000 0.491 519 S N 0.254 115.984 115.700 0.050 0.000 2.584 519 S HA 0.013 4.483 4.470 0.000 0.000 0.270 519 S C 0.379 174.990 174.600 0.019 0.000 1.346 519 S CA -0.506 57.714 58.200 0.034 0.000 1.018 519 S CB 0.524 63.737 63.200 0.021 0.000 0.899 519 S HN 0.582 nan 8.310 nan 0.000 0.542 520 K N 0.151 120.555 120.400 0.008 0.000 2.914 520 K HA 0.082 4.402 4.320 0.000 0.000 0.246 520 K C 0.780 177.378 176.600 -0.004 0.000 0.949 520 K CA 0.665 56.948 56.287 -0.006 0.000 1.136 520 K CB -1.039 31.454 32.500 -0.012 0.000 0.976 520 K HN 0.772 nan 8.250 nan 0.000 0.473 521 T N -4.093 110.462 114.554 0.001 0.000 3.186 521 T HA 0.101 4.451 4.350 0.000 0.000 0.292 521 T C -0.311 174.390 174.700 0.001 0.000 0.915 521 T CA -0.691 61.409 62.100 -0.000 0.000 0.902 521 T CB 0.041 68.910 68.868 0.000 0.000 1.192 521 T HN 0.106 nan 8.240 nan 0.000 0.563 522 E N 2.413 122.616 120.200 0.005 0.000 2.283 522 E HA 0.252 4.602 4.350 0.000 0.000 0.278 522 E C -0.347 176.255 176.600 0.003 0.000 1.027 522 E CA -0.423 55.981 56.400 0.006 0.000 0.843 522 E CB 1.981 31.689 29.700 0.013 0.000 1.062 522 E HN 0.428 nan 8.360 nan 0.000 0.401 523 K N 1.803 122.204 120.400 0.002 0.000 2.350 523 K HA 0.080 4.400 4.320 0.000 0.000 0.279 523 K C 0.386 176.986 176.600 0.001 0.000 1.027 523 K CA -0.140 56.147 56.287 -0.000 0.000 0.969 523 K CB 0.373 32.873 32.500 -0.001 0.000 0.954 523 K HN 0.722 nan 8.250 nan 0.000 0.474 524 c N 2.247 120.846 118.600 -0.001 0.000 3.882 524 c HA 0.457 5.027 4.570 0.000 0.000 0.340 524 c C 0.266 174.354 174.090 -0.003 0.000 1.563 524 c CA -0.838 55.491 56.329 -0.000 0.000 1.870 524 c CB -0.306 42.205 42.510 0.001 0.000 2.795 524 c HN 0.821 nan 8.230 nan 0.000 0.692 525 R N 1.917 122.414 120.500 -0.005 0.000 2.533 525 R HA 0.347 4.688 4.340 0.000 0.000 0.288 525 R C -1.337 174.959 176.300 -0.007 0.000 1.039 525 R CA -0.255 55.840 56.100 -0.007 0.000 0.909 525 R CB 1.119 31.413 30.300 -0.010 0.000 1.195 525 R HN 0.374 nan 8.270 nan 0.000 0.438 526 D N 1.685 122.081 120.400 -0.007 0.000 2.362 526 D HA -0.062 4.578 4.640 0.000 0.000 0.238 526 D C 0.113 176.408 176.300 -0.008 0.000 1.212 526 D CA 0.436 54.432 54.000 -0.006 0.000 0.902 526 D CB 0.794 41.590 40.800 -0.006 0.000 1.180 526 D HN 0.474 nan 8.370 nan 0.000 0.445 527 D N -0.976 119.420 120.400 -0.008 0.000 2.312 527 D HA 0.232 4.872 4.640 0.000 0.000 0.244 527 D C -0.455 175.839 176.300 -0.011 0.000 1.328 527 D CA 0.291 54.286 54.000 -0.009 0.000 0.965 527 D CB 0.707 41.503 40.800 -0.007 0.000 1.140 527 D HN 0.145 nan 8.370 nan 0.000 0.523 528 S N -1.468 114.224 115.700 -0.013 0.000 2.636 528 S HA 0.172 4.642 4.470 0.000 0.000 0.268 528 S C -0.299 174.289 174.600 -0.019 0.000 1.159 528 S CA -0.685 57.505 58.200 -0.016 0.000 0.815 528 S CB 1.053 64.242 63.200 -0.019 0.000 1.130 528 S HN 0.440 nan 8.310 nan 0.000 0.471 529 D N 0.798 121.185 120.400 -0.022 0.000 2.097 529 D HA -0.037 4.603 4.640 0.000 0.000 0.195 529 D C 1.519 177.796 176.300 -0.039 0.000 0.989 529 D CA 1.483 55.465 54.000 -0.029 0.000 0.827 529 D CB -0.061 40.720 40.800 -0.031 0.000 0.966 529 D HN 0.485 nan 8.370 nan 0.000 0.456 530 c N -0.127 118.448 118.600 -0.041 0.000 2.935 530 c HA 0.608 5.178 4.570 0.000 0.000 0.308 530 c C 1.033 175.097 174.090 -0.043 0.000 1.263 530 c CA -0.555 55.744 56.329 -0.051 0.000 1.738 530 c CB -0.158 42.315 42.510 -0.061 0.000 2.237 530 c HN 0.213 nan 8.230 nan 0.000 0.600 531 A N 1.026 123.825 122.820 -0.034 0.000 2.340 531 A HA 0.638 4.958 4.320 0.000 0.000 0.331 531 A C -0.363 177.207 177.584 -0.023 0.000 1.140 531 A CA -0.366 51.654 52.037 -0.029 0.000 0.801 531 A CB 0.728 19.712 19.000 -0.027 0.000 1.234 531 A HN 0.416 nan 8.150 nan 0.000 0.469 532 K N 0.794 121.181 120.400 -0.022 0.000 2.102 532 K HA 0.292 4.613 4.320 0.000 0.000 0.244 532 K C 0.111 176.702 176.600 -0.015 0.000 1.021 532 K CA -0.375 55.901 56.287 -0.017 0.000 0.913 532 K CB 0.702 33.192 32.500 -0.017 0.000 1.062 532 K HN 0.905 nan 8.250 nan 0.000 0.485 533 E N -0.275 119.918 120.200 -0.013 0.000 2.392 533 E HA 0.213 4.563 4.350 0.000 0.000 0.259 533 E C -0.068 176.525 176.600 -0.012 0.000 1.108 533 E CA -0.765 55.629 56.400 -0.011 0.000 0.916 533 E CB 0.498 30.193 29.700 -0.008 0.000 0.989 533 E HN 0.580 nan 8.360 nan 0.000 0.432 534 G N 1.964 110.757 108.800 -0.011 0.000 2.332 534 G HA2 0.511 4.471 3.960 0.000 0.000 0.310 534 G HA3 0.511 4.471 3.960 0.000 0.000 0.310 534 G C -0.545 174.349 174.900 -0.010 0.000 1.123 534 G CA -0.832 44.260 45.100 -0.012 0.000 0.873 534 G HN 0.508 nan 8.290 nan 0.000 0.460 535 I N 0.567 121.130 120.570 -0.012 0.000 2.648 535 I HA 0.279 4.449 4.170 0.000 0.000 0.304 535 I C 0.186 176.294 176.117 -0.014 0.000 1.009 535 I CA -0.779 60.515 61.300 -0.011 0.000 1.114 535 I CB 2.075 40.068 38.000 -0.011 0.000 1.293 535 I HN 0.302 nan 8.210 nan 0.000 0.449 536 c N 2.544 121.139 118.600 -0.009 0.000 2.520 536 c HA 0.109 4.679 4.570 0.000 0.000 0.376 536 c C 1.462 175.536 174.090 -0.026 0.000 1.268 536 c CA -0.420 55.901 56.329 -0.013 0.000 2.414 536 c CB 0.216 42.729 42.510 0.006 0.000 2.521 536 c HN 0.935 nan 8.230 nan 0.000 0.618 537 N N 0.111 118.780 118.700 -0.051 0.000 2.254 537 N HA 0.214 4.954 4.740 0.000 0.000 0.190 537 N C 1.111 176.575 175.510 -0.078 0.000 1.107 537 N CA 0.738 53.749 53.050 -0.065 0.000 0.869 537 N CB 0.021 38.458 38.487 -0.083 0.000 0.983 537 N HN 1.062 nan 8.380 nan 0.000 0.487 538 G N -0.093 108.663 108.800 -0.073 0.000 2.162 538 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 538 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 538 G C 0.512 175.292 174.900 -0.200 0.000 0.976 538 G CA 0.663 45.736 45.100 -0.046 0.000 0.655 538 G HN 0.343 nan 8.290 nan 0.000 0.533 539 I N -0.100 120.228 120.570 -0.403 0.000 4.139 539 I HA 0.396 4.566 4.170 0.000 0.000 0.320 539 I C 1.191 176.579 176.117 -1.214 0.000 1.290 539 I CA 1.415 62.327 61.300 -0.648 0.000 1.253 539 I CB 1.200 39.009 38.000 -0.318 0.000 1.122 539 I HN 0.274 nan 8.210 nan 0.000 0.421 540 T N -1.476 112.529 114.554 -0.916 0.000 2.883 540 T HA 0.665 5.015 4.350 0.000 0.000 0.296 540 T C 0.272 174.877 174.700 -0.159 0.000 1.117 540 T CA -0.058 61.668 62.100 -0.624 0.000 1.006 540 T CB 1.652 70.369 68.868 -0.252 0.000 1.191 540 T HN -0.070 nan 8.240 nan 0.000 0.508 541 A N 2.265 125.175 122.820 0.150 0.000 2.275 541 A HA 0.494 4.814 4.320 0.000 0.000 0.212 541 A C 0.509 178.132 177.584 0.066 0.000 1.201 541 A CA -0.059 52.096 52.037 0.196 0.000 0.843 541 A CB -0.493 18.629 19.000 0.203 0.000 0.873 541 A HN 0.657 nan 8.150 nan 0.000 0.492 542 L N -0.980 120.254 121.223 0.018 0.000 2.360 542 L HA 0.314 4.654 4.340 0.000 0.000 0.271 542 L C 0.002 176.866 176.870 -0.012 0.000 1.057 542 L CA -0.841 53.998 54.840 -0.002 0.000 0.803 542 L CB 1.597 43.648 42.059 -0.014 0.000 1.207 542 L HN 0.208 nan 8.230 nan 0.000 0.445 543 c N 5.092 123.687 118.600 -0.010 0.000 2.303 543 c HA 0.442 5.012 4.570 0.000 0.000 0.341 543 c C -1.598 172.480 174.090 -0.020 0.000 1.244 543 c CA -1.713 54.609 56.329 -0.013 0.000 1.765 543 c CB -0.173 42.333 42.510 -0.008 0.000 2.379 543 c HN 0.512 nan 8.230 nan 0.000 0.530 544 P HA 0.158 nan 4.420 nan 0.000 0.269 544 P C 0.732 178.018 177.300 -0.024 0.000 1.209 544 P CA 0.656 63.738 63.100 -0.029 0.000 0.776 544 P CB 0.658 32.337 31.700 -0.035 0.000 0.876 545 A N 3.385 126.190 122.820 -0.024 0.000 1.771 545 A HA -0.302 4.018 4.320 0.000 0.000 0.290 545 A C 0.730 178.301 177.584 -0.022 0.000 3.024 545 A CA 2.602 54.626 52.037 -0.023 0.000 0.911 545 A CB -1.738 17.247 19.000 -0.024 0.000 0.802 545 A HN 0.779 nan 8.150 nan 0.000 0.514 546 S N -1.092 114.594 115.700 -0.022 0.000 2.663 546 S HA 0.038 4.508 4.470 0.000 0.000 0.854 546 S C -1.356 173.230 174.600 -0.023 0.000 0.745 546 S CA -0.079 58.108 58.200 -0.021 0.000 1.605 546 S CB -0.648 62.540 63.200 -0.020 0.000 1.155 546 S HN 0.694 nan 8.310 nan 0.000 0.330 547 D N 4.578 124.964 120.400 -0.022 0.000 2.414 547 D HA 0.363 5.003 4.640 0.000 0.000 0.242 547 D C -1.645 174.639 176.300 -0.026 0.000 1.129 547 D CA -0.664 53.322 54.000 -0.024 0.000 0.885 547 D CB 0.423 41.210 40.800 -0.021 0.000 1.198 547 D HN 0.203 nan 8.370 nan 0.000 0.437 548 P HA 0.134 nan 4.420 nan 0.000 0.282 548 P C -0.256 177.023 177.300 -0.036 0.000 1.249 548 P CA -0.575 62.502 63.100 -0.037 0.000 0.806 548 P CB 1.406 33.079 31.700 -0.045 0.000 0.984 549 K N 2.378 122.754 120.400 -0.040 0.000 2.120 549 K HA 0.318 4.638 4.320 0.000 0.000 0.245 549 K C -2.035 174.539 176.600 -0.043 0.000 1.024 549 K CA -1.431 54.835 56.287 -0.036 0.000 0.906 549 K CB -0.709 31.769 32.500 -0.036 0.000 1.051 549 K HN 0.367 nan 8.250 nan 0.000 0.491 550 P HA -0.108 nan 4.420 nan 0.000 0.269 550 P C 0.412 177.677 177.300 -0.058 0.000 1.200 550 P CA 0.190 63.274 63.100 -0.027 0.000 0.779 550 P CB 0.449 32.146 31.700 -0.004 0.000 0.841 551 N N 0.654 119.311 118.700 -0.072 0.000 2.022 551 N HA -0.088 4.652 4.740 0.000 0.000 0.195 551 N C 0.975 176.304 175.510 -0.302 0.000 1.063 551 N CA 1.381 54.307 53.050 -0.207 0.000 0.851 551 N CB -0.740 37.590 38.487 -0.260 0.000 1.050 551 N HN 0.367 nan 8.380 nan 0.000 0.425 552 F N 1.468 121.373 119.950 -0.074 0.000 2.743 552 F HA 0.078 4.605 4.527 0.000 0.000 0.298 552 F C 0.624 176.360 175.800 -0.108 0.000 1.287 552 F CA 0.201 58.141 58.000 -0.101 0.000 1.436 552 F CB -0.992 37.930 39.000 -0.130 0.000 1.099 552 F HN -0.260 nan 8.300 nan 0.000 0.516 553 T N 0.293 114.828 114.554 -0.032 0.000 2.851 553 T HA 0.059 4.410 4.350 0.000 0.000 0.298 553 T C 0.070 174.718 174.700 -0.087 0.000 0.977 553 T CA -0.663 61.408 62.100 -0.049 0.000 1.126 553 T CB 0.295 69.130 68.868 -0.055 0.000 0.916 553 T HN 0.027 nan 8.240 nan 0.000 0.529 554 D N 1.827 122.149 120.400 -0.129 0.000 2.449 554 D HA 0.345 4.985 4.640 0.000 0.000 0.236 554 D C 0.377 176.582 176.300 -0.158 0.000 1.149 554 D CA -0.082 53.795 54.000 -0.205 0.000 0.878 554 D CB 0.226 40.731 40.800 -0.493 0.000 1.198 554 D HN 0.767 nan 8.370 nan 0.000 0.446 555 c N -0.045 118.483 118.600 -0.120 0.000 3.311 555 c HA 0.666 5.237 4.570 0.000 0.000 0.325 555 c C 0.106 174.177 174.090 -0.032 0.000 1.352 555 c CA -1.137 55.152 56.329 -0.068 0.000 1.308 555 c CB 1.179 43.654 42.510 -0.058 0.000 1.619 555 c HN 0.669 nan 8.230 nan 0.000 0.469 556 N N 1.203 119.897 118.700 -0.011 0.000 2.735 556 N HA -0.197 4.543 4.740 0.000 0.000 0.248 556 N C -0.024 175.507 175.510 0.035 0.000 1.083 556 N CA 1.358 54.412 53.050 0.007 0.000 0.703 556 N CB -0.892 37.595 38.487 0.001 0.000 1.005 556 N HN 1.029 nan 8.380 nan 0.000 0.550 557 R N -0.694 119.845 120.500 0.065 0.000 3.125 557 R HA -0.211 4.129 4.340 0.000 0.000 0.258 557 R C -0.044 176.398 176.300 0.237 0.000 0.968 557 R CA 0.986 57.175 56.100 0.149 0.000 0.656 557 R CB -2.349 28.000 30.300 0.081 0.000 1.251 557 R HN 0.708 nan 8.270 nan 0.000 0.428 558 H N -3.128 115.959 119.070 0.029 0.000 3.100 558 H HA -0.200 4.356 4.556 0.000 0.000 0.271 558 H C 1.364 176.722 175.328 0.049 0.000 1.116 558 H CA 1.881 57.962 56.048 0.056 0.000 1.177 558 H CB -1.309 28.500 29.762 0.079 0.000 1.294 558 H HN 0.500 nan 8.280 nan 0.000 0.334 559 T N -0.598 114.015 114.554 0.099 0.000 2.896 559 T HA 0.042 4.392 4.350 0.000 0.000 0.263 559 T C 0.935 175.657 174.700 0.035 0.000 1.050 559 T CA 1.442 63.575 62.100 0.054 0.000 1.140 559 T CB 0.240 69.124 68.868 0.026 0.000 0.877 559 T HN 0.450 nan 8.240 nan 0.000 0.457 560 Q N -0.293 119.516 119.800 0.016 0.000 2.882 560 Q HA 0.658 4.998 4.340 0.000 0.000 0.315 560 Q C -1.198 174.787 176.000 -0.025 0.000 1.004 560 Q CA -1.058 54.745 55.803 0.001 0.000 0.777 560 Q CB 2.310 31.044 28.738 -0.007 0.000 1.506 560 Q HN 0.183 nan 8.270 nan 0.000 0.489 561 V N -2.909 116.980 119.914 -0.042 0.000 3.046 561 V HA 0.647 4.767 4.120 0.000 0.000 0.316 561 V C -0.658 175.350 176.094 -0.143 0.000 1.104 561 V CA -0.974 61.273 62.300 -0.088 0.000 1.006 561 V CB 1.709 33.487 31.823 -0.075 0.000 1.058 561 V HN 0.900 nan 8.190 nan 0.000 0.440 562 c N 3.651 122.138 118.600 -0.189 0.000 2.325 562 c HA 0.660 5.231 4.570 0.000 0.000 0.347 562 c C -0.128 173.801 174.090 -0.268 0.000 1.263 562 c CA -0.374 55.844 56.329 -0.185 0.000 1.806 562 c CB -0.835 41.588 42.510 -0.144 0.000 2.405 562 c HN 0.608 nan 8.230 nan 0.000 0.537 563 I N 4.961 125.406 120.570 -0.207 0.000 2.448 563 I HA 0.272 4.442 4.170 0.000 0.000 0.281 563 I C -0.103 175.932 176.117 -0.136 0.000 1.027 563 I CA -0.165 61.006 61.300 -0.215 0.000 1.111 563 I CB 0.648 38.533 38.000 -0.193 0.000 1.236 563 I HN 0.711 nan 8.210 nan 0.000 0.452 564 N N 4.813 123.438 118.700 -0.125 0.000 2.671 564 N HA -0.180 4.560 4.740 0.000 0.000 0.261 564 N C 1.018 176.485 175.510 -0.071 0.000 1.053 564 N CA 1.102 54.102 53.050 -0.084 0.000 0.732 564 N CB -0.875 37.570 38.487 -0.069 0.000 0.887 564 N HN 1.104 nan 8.380 nan 0.000 0.546 565 G N -0.052 108.704 108.800 -0.073 0.000 2.341 565 G HA2 -0.320 3.640 3.960 0.000 0.000 0.292 565 G HA3 -0.320 3.640 3.960 0.000 0.000 0.292 565 G C -0.177 174.689 174.900 -0.056 0.000 1.021 565 G CA 0.928 45.993 45.100 -0.059 0.000 0.905 565 G HN 0.678 nan 8.290 nan 0.000 0.508 566 Q N -1.749 118.011 119.800 -0.067 0.000 2.309 566 Q HA 0.402 4.742 4.340 0.000 0.000 0.273 566 Q C -0.443 175.517 176.000 -0.066 0.000 1.040 566 Q CA -0.822 54.947 55.803 -0.056 0.000 0.834 566 Q CB 2.296 31.005 28.738 -0.049 0.000 1.345 566 Q HN 0.417 nan 8.270 nan 0.000 0.414 567 c N 2.680 121.250 118.600 -0.051 0.000 2.492 567 c HA 0.747 5.317 4.570 0.000 0.000 0.362 567 c C 0.258 174.324 174.090 -0.041 0.000 1.207 567 c CA 0.167 56.466 56.329 -0.051 0.000 1.626 567 c CB -1.750 40.739 42.510 -0.036 0.000 2.239 567 c HN 0.754 nan 8.230 nan 0.000 0.547 568 A N 4.895 127.683 122.820 -0.054 0.000 2.686 568 A HA 0.987 5.307 4.320 0.000 0.000 0.263 568 A C 0.741 178.307 177.584 -0.030 0.000 1.264 568 A CA 0.314 52.329 52.037 -0.036 0.000 0.799 568 A CB -0.119 18.854 19.000 -0.046 0.000 1.363 568 A HN 2.358 nan 8.150 nan 0.000 0.507 569 G N -0.677 108.117 108.800 -0.010 0.000 2.582 569 G HA2 0.092 4.052 3.960 0.000 0.000 0.300 569 G HA3 0.092 4.052 3.960 0.000 0.000 0.300 569 G C 0.439 175.353 174.900 0.023 0.000 1.300 569 G CA 0.769 45.874 45.100 0.008 0.000 0.959 569 G HN 2.159 nan 8.290 nan 0.000 0.548 570 S N -2.069 113.649 115.700 0.030 0.000 2.564 570 S HA 0.528 4.998 4.470 0.000 0.000 0.274 570 S C 0.994 175.618 174.600 0.041 0.000 1.124 570 S CA 0.349 58.569 58.200 0.033 0.000 0.869 570 S CB 1.647 64.867 63.200 0.034 0.000 1.105 570 S HN 1.523 nan 8.310 nan 0.000 0.472 571 I N 2.985 123.587 120.570 0.052 0.000 2.423 571 I HA -0.103 4.067 4.170 0.000 0.000 0.254 571 I C 2.145 178.318 176.117 0.093 0.000 1.151 571 I CA 1.718 63.072 61.300 0.091 0.000 1.421 571 I CB -0.381 37.719 38.000 0.166 0.000 1.079 571 I HN 0.805 nan 8.210 nan 0.000 0.431 572 c N 0.332 118.972 118.600 0.066 0.000 2.411 572 c HA -0.163 4.407 4.570 0.000 0.000 0.279 572 c C 2.433 176.484 174.090 -0.065 0.000 1.288 572 c CA 0.949 57.282 56.329 0.008 0.000 1.764 572 c CB -1.494 40.989 42.510 -0.045 0.000 1.974 572 c HN 0.524 nan 8.230 nan 0.000 0.498 573 E N 0.520 120.717 120.200 -0.006 0.000 2.338 573 E HA -0.183 4.167 4.350 0.000 0.000 0.197 573 E C 2.146 178.723 176.600 -0.039 0.000 1.007 573 E CA 0.562 56.982 56.400 0.032 0.000 0.849 573 E CB -0.101 29.692 29.700 0.155 0.000 0.774 573 E HN 0.616 nan 8.360 nan 0.000 0.506 574 K N 0.311 120.621 120.400 -0.149 0.000 2.155 574 K HA -0.106 4.214 4.320 0.000 0.000 0.203 574 K C 1.015 177.130 176.600 -0.808 0.000 1.052 574 K CA 0.958 56.948 56.287 -0.495 0.000 0.948 574 K CB 0.220 32.435 32.500 -0.474 0.000 0.728 574 K HN 0.201 nan 8.250 nan 0.000 0.448 575 H N -1.211 117.582 119.070 -0.461 0.000 2.507 575 H HA 0.197 4.753 4.556 0.000 0.000 0.294 575 H C 0.813 175.844 175.328 -0.495 0.000 1.064 575 H CA 0.566 56.223 56.048 -0.652 0.000 1.138 575 H CB 0.936 29.892 29.762 -1.344 0.000 1.515 575 H HN 0.522 nan 8.280 nan 0.000 0.547 576 G N 1.006 109.649 108.800 -0.261 0.000 2.184 576 G HA2 -0.275 3.685 3.960 0.000 0.000 0.264 576 G HA3 -0.275 3.685 3.960 0.000 0.000 0.264 576 G C 0.331 175.161 174.900 -0.116 0.000 0.975 576 G CA 0.444 45.454 45.100 -0.150 0.000 0.642 576 G HN 0.313 nan 8.290 nan 0.000 0.536 577 L N -0.695 120.420 121.223 -0.180 0.000 2.544 577 L HA 0.814 5.154 4.340 0.000 0.000 0.256 577 L C 0.536 177.356 176.870 -0.084 0.000 1.097 577 L CA -1.009 53.735 54.840 -0.159 0.000 0.812 577 L CB 0.804 42.649 42.059 -0.357 0.000 1.440 577 L HN 0.119 nan 8.230 nan 0.000 0.496 578 E N -0.187 119.984 120.200 -0.048 0.000 2.293 578 E HA 0.241 4.591 4.350 0.000 0.000 0.270 578 E C -1.374 175.230 176.600 0.005 0.000 0.879 578 E CA -0.702 55.695 56.400 -0.004 0.000 0.756 578 E CB 2.730 32.446 29.700 0.026 0.000 1.208 578 E HN 0.440 nan 8.360 nan 0.000 0.428 579 E N 1.611 121.822 120.200 0.018 0.000 2.392 579 E HA 0.181 4.531 4.350 0.000 0.000 0.264 579 E C -0.861 175.769 176.600 0.050 0.000 1.024 579 E CA -0.290 56.125 56.400 0.025 0.000 0.903 579 E CB 0.457 30.177 29.700 0.033 0.000 0.963 579 E HN 0.607 nan 8.360 nan 0.000 0.432 580 c N 1.123 119.756 118.600 0.055 0.000 3.241 580 c HA 0.592 5.162 4.570 0.000 0.000 0.312 580 c C -0.095 174.031 174.090 0.059 0.000 1.350 580 c CA -0.989 55.380 56.329 0.068 0.000 1.415 580 c CB 0.956 43.517 42.510 0.085 0.000 1.770 580 c HN 0.659 nan 8.230 nan 0.000 0.466 581 T N 1.702 116.288 114.554 0.054 0.000 2.884 581 T HA 0.391 4.741 4.350 0.000 0.000 0.298 581 T C 0.594 175.319 174.700 0.041 0.000 0.998 581 T CA 0.015 62.139 62.100 0.040 0.000 1.124 581 T CB 0.232 69.119 68.868 0.032 0.000 0.931 581 T HN 0.895 nan 8.240 nan 0.000 0.531 592 E N 3.466 123.576 120.200 -0.150 0.000 2.494 592 E HA 0.073 4.423 4.350 0.000 0.000 0.193 592 E C 1.339 177.904 176.600 -0.058 0.000 1.074 592 E CA 0.302 56.504 56.400 -0.331 0.000 0.867 592 E CB -0.124 29.368 29.700 -0.347 0.000 0.924 592 E HN 0.364 nan 8.360 nan 0.000 0.502 593 L N 0.021 121.245 121.223 0.001 0.000 2.362 593 L HA -0.054 4.286 4.340 0.000 0.000 0.219 593 L C 1.241 178.145 176.870 0.056 0.000 1.134 593 L CA 0.506 55.358 54.840 0.020 0.000 0.807 593 L CB -0.036 42.019 42.059 -0.008 0.000 0.927 593 L HN 0.236 nan 8.230 nan 0.000 0.447 594 c N -1.085 117.598 118.600 0.139 0.000 2.548 594 c HA 0.284 4.854 4.570 0.000 0.000 0.297 594 c C 0.363 174.528 174.090 0.124 0.000 1.422 594 c CA -0.660 55.730 56.329 0.103 0.000 1.785 594 c CB -1.451 41.098 42.510 0.066 0.000 2.593 594 c HN 0.255 nan 8.230 nan 0.000 0.545 595 H N -0.646 118.411 119.070 -0.022 0.000 2.529 595 H HA 0.458 5.014 4.556 0.000 0.000 0.348 595 H C -0.240 175.066 175.328 -0.037 0.000 1.152 595 H CA -0.267 55.766 56.048 -0.026 0.000 1.202 595 H CB 1.098 30.850 29.762 -0.018 0.000 1.562 595 H HN -0.068 nan 8.280 nan 0.000 0.515 596 V N 2.922 122.844 119.914 0.014 0.000 2.427 596 V HA 0.110 4.230 4.120 0.000 0.000 0.268 596 V C -0.011 176.065 176.094 -0.030 0.000 1.046 596 V CA -0.101 62.179 62.300 -0.033 0.000 0.970 596 V CB -0.032 31.727 31.823 -0.106 0.000 1.001 596 V HN 0.774 nan 8.190 nan 0.000 0.476 597 c N 5.274 123.882 118.600 0.013 0.000 2.382 597 c HA 0.729 5.299 4.570 0.000 0.000 0.327 597 c C 0.401 174.518 174.090 0.046 0.000 1.250 597 c CA -0.665 55.701 56.329 0.060 0.000 1.707 597 c CB 0.715 43.283 42.510 0.096 0.000 2.272 597 c HN 0.973 nan 8.230 nan 0.000 0.506 598 c N 3.743 122.392 118.600 0.083 0.000 2.771 598 c HA 0.933 5.503 4.570 0.000 0.000 0.333 598 c C -0.246 173.988 174.090 0.240 0.000 1.267 598 c CA -0.574 55.752 56.329 -0.005 0.000 1.721 598 c CB 1.140 43.433 42.510 -0.361 0.000 2.222 598 c HN 0.986 nan 8.230 nan 0.000 0.485 599 M N -0.279 119.420 119.600 0.165 0.000 2.578 599 M HA 0.556 5.036 4.480 0.000 0.000 0.276 599 M C -1.519 174.912 176.300 0.217 0.000 1.245 599 M CA -0.647 54.860 55.300 0.345 0.000 0.871 599 M CB 1.379 34.119 32.600 0.233 0.000 1.722 599 M HN 0.484 nan 8.290 nan 0.000 0.473 600 K N 1.773 122.358 120.400 0.308 0.000 2.258 600 K HA 0.314 4.634 4.320 0.000 0.000 0.264 600 K C -0.536 176.139 176.600 0.126 0.000 1.007 600 K CA -0.401 56.008 56.287 0.203 0.000 0.941 600 K CB 0.614 33.250 32.500 0.227 0.000 0.966 600 K HN 0.549 nan 8.250 nan 0.000 0.480 601 K N 1.913 122.364 120.400 0.084 0.000 2.414 601 K HA -0.024 4.296 4.320 0.000 0.000 0.272 601 K C 0.695 177.333 176.600 0.064 0.000 0.993 601 K CA 0.319 56.645 56.287 0.064 0.000 0.964 601 K CB 0.237 32.764 32.500 0.045 0.000 0.925 601 K HN 0.612 nan 8.250 nan 0.000 0.487 602 M N -0.258 119.376 119.600 0.055 0.000 2.871 602 M HA -0.280 4.200 4.480 0.000 0.000 0.174 602 M C -0.647 175.686 176.300 0.055 0.000 0.655 602 M CA 1.507 56.837 55.300 0.049 0.000 0.654 602 M CB -1.067 31.558 32.600 0.041 0.000 2.369 602 M HN 0.643 nan 8.290 nan 0.000 0.306 603 E N 0.687 120.929 120.200 0.071 0.000 2.969 603 E HA 0.204 4.554 4.350 0.000 0.000 0.213 603 E C -1.749 174.903 176.600 0.086 0.000 1.107 603 E CA -1.485 54.960 56.400 0.075 0.000 1.007 603 E CB 0.549 30.300 29.700 0.085 0.000 1.326 603 E HN 0.289 nan 8.360 nan 0.000 0.432 604 P HA -0.185 nan 4.420 nan 0.000 0.226 604 P C 1.419 178.760 177.300 0.067 0.000 1.146 604 P CA 0.957 64.101 63.100 0.073 0.000 0.773 604 P CB 0.402 32.135 31.700 0.056 0.000 0.772 605 S N 0.220 115.954 115.700 0.057 0.000 2.428 605 S HA -0.081 4.389 4.470 0.000 0.000 0.230 605 S C 1.807 176.431 174.600 0.039 0.000 1.014 605 S CA 1.790 60.013 58.200 0.038 0.000 0.957 605 S CB -1.136 62.080 63.200 0.027 0.000 0.784 605 S HN 0.357 nan 8.310 nan 0.000 0.499 606 T N -1.487 113.110 114.554 0.073 0.000 3.129 606 T HA 0.158 4.508 4.350 0.000 0.000 0.251 606 T C 0.894 175.692 174.700 0.163 0.000 1.117 606 T CA 0.114 62.262 62.100 0.080 0.000 1.034 606 T CB -1.316 67.642 68.868 0.150 0.000 0.968 606 T HN 0.395 nan 8.240 nan 0.000 0.526 607 c N 3.268 121.969 118.600 0.169 0.000 2.638 607 c HA 0.635 5.205 4.570 0.000 0.000 0.400 607 c C 0.818 175.018 174.090 0.183 0.000 1.421 607 c CA -0.341 56.114 56.329 0.211 0.000 1.492 607 c CB -2.483 40.108 42.510 0.135 0.000 2.372 607 c HN 0.744 nan 8.230 nan 0.000 0.618 608 A N 5.169 128.184 122.820 0.325 0.000 2.498 608 A HA 0.760 5.081 4.320 0.000 0.000 0.298 608 A C -0.037 177.764 177.584 0.362 0.000 1.075 608 A CA -0.000 52.167 52.037 0.218 0.000 0.714 608 A CB 1.120 20.092 19.000 -0.047 0.000 1.299 608 A HN 1.483 nan 8.150 nan 0.000 0.407 609 S N 0.119 115.941 115.700 0.203 0.000 2.580 609 S HA 0.195 4.665 4.470 0.000 0.000 0.266 609 S C 1.388 176.134 174.600 0.244 0.000 1.354 609 S CA 0.799 59.101 58.200 0.169 0.000 1.008 609 S CB 0.344 63.614 63.200 0.117 0.000 0.898 609 S HN 1.733 nan 8.310 nan 0.000 0.555 610 T N -0.658 113.885 114.554 -0.018 0.000 2.915 610 T HA 0.091 4.441 4.350 0.000 0.000 0.269 610 T C 1.421 176.156 174.700 0.058 0.000 1.071 610 T CA 0.894 62.814 62.100 -0.301 0.000 1.132 610 T CB -0.920 67.340 68.868 -1.014 0.000 0.878 610 T HN 0.924 nan 8.240 nan 0.000 0.479 611 G N 1.863 110.712 108.800 0.083 0.000 3.591 611 G HA2 0.415 4.375 3.960 0.000 0.000 0.282 611 G HA3 0.415 4.375 3.960 0.000 0.000 0.282 611 G C 0.301 175.276 174.900 0.126 0.000 1.238 611 G CA -0.142 45.033 45.100 0.125 0.000 0.993 611 G HN 0.709 nan 8.290 nan 0.000 0.542 612 S N -1.044 114.750 115.700 0.156 0.000 2.730 612 S HA 0.418 4.888 4.470 0.000 0.000 0.284 612 S C 1.720 176.354 174.600 0.056 0.000 1.153 612 S CA -0.036 58.205 58.200 0.069 0.000 0.995 612 S CB 1.443 64.643 63.200 -0.000 0.000 1.058 612 S HN 0.435 nan 8.310 nan 0.000 0.552 613 V N -0.842 119.066 119.914 -0.010 0.000 2.287 613 V HA -0.145 3.975 4.120 0.000 0.000 0.248 613 V C 1.306 177.378 176.094 -0.037 0.000 1.053 613 V CA 1.546 63.834 62.300 -0.019 0.000 1.027 613 V CB -1.999 29.797 31.823 -0.045 0.000 0.646 613 V HN 0.969 nan 8.190 nan 0.000 0.447 614 Q N -0.879 118.830 119.800 -0.152 0.000 2.500 614 Q HA 0.115 4.455 4.340 0.000 0.000 0.215 614 Q C 0.479 176.501 176.000 0.036 0.000 1.062 614 Q CA 0.053 55.713 55.803 -0.238 0.000 0.996 614 Q CB -0.054 28.300 28.738 -0.641 0.000 1.239 614 Q HN 0.609 nan 8.270 nan 0.000 0.578 615 W N -1.933 119.454 121.300 0.145 0.000 1.450 615 W HA -0.349 4.311 4.660 0.000 0.000 0.235 615 W C 1.585 178.241 176.519 0.228 0.000 0.963 615 W CA 0.362 57.905 57.345 0.330 0.000 0.401 615 W CB -1.461 28.271 29.460 0.453 0.000 1.965 615 W HN 0.866 nan 8.180 nan 0.000 1.331 616 N N 1.759 120.646 118.700 0.312 0.000 2.094 616 N HA -0.171 4.569 4.740 0.000 0.000 0.191 616 N C 1.493 177.028 175.510 0.042 0.000 1.023 616 N CA 2.132 55.287 53.050 0.175 0.000 0.857 616 N CB -0.423 38.115 38.487 0.084 0.000 1.013 616 N HN 0.373 nan 8.380 nan 0.000 0.426 617 K N -1.163 119.181 120.400 -0.094 0.000 2.442 617 K HA -0.154 4.166 4.320 0.000 0.000 0.199 617 K C 0.911 177.294 176.600 -0.362 0.000 1.044 617 K CA 1.095 57.224 56.287 -0.263 0.000 0.941 617 K CB 0.062 32.310 32.500 -0.421 0.000 0.759 617 K HN 0.290 nan 8.250 nan 0.000 0.472 618 Y N -2.243 117.902 120.300 -0.259 0.000 2.539 618 Y HA 0.117 4.667 4.550 0.000 0.000 0.284 618 Y C 1.054 176.509 175.900 -0.742 0.000 1.134 618 Y CA 0.213 57.852 58.100 -0.769 0.000 1.251 618 Y CB 0.276 37.956 38.460 -1.300 0.000 1.260 618 Y HN -0.072 nan 8.280 nan 0.000 0.528 619 F N -0.372 119.664 119.950 0.142 0.000 2.678 619 F HA 0.321 4.848 4.527 0.000 0.000 0.305 619 F C 0.132 175.991 175.800 0.097 0.000 1.090 619 F CA -0.395 57.683 58.000 0.130 0.000 1.272 619 F CB -0.101 38.985 39.000 0.144 0.000 1.060 619 F HN -0.247 nan 8.300 nan 0.000 0.576 620 L N 0.651 121.983 121.223 0.182 0.000 3.762 620 L HA -0.250 4.090 4.340 0.000 0.000 0.460 620 L C 1.145 178.102 176.870 0.145 0.000 1.255 620 L CA 0.540 55.453 54.840 0.122 0.000 0.783 620 L CB -2.337 39.774 42.059 0.086 0.000 1.600 620 L HN 0.543 nan 8.230 nan 0.000 0.862 621 G N -0.204 108.707 108.800 0.184 0.000 2.390 621 G HA2 -0.314 3.646 3.960 0.000 0.000 0.299 621 G HA3 -0.314 3.646 3.960 0.000 0.000 0.299 621 G C 0.392 175.369 174.900 0.128 0.000 1.002 621 G CA 0.277 45.468 45.100 0.151 0.000 0.979 621 G HN 0.432 nan 8.290 nan 0.000 0.513 622 R N -0.006 120.591 120.500 0.162 0.000 2.295 622 R HA 0.424 4.764 4.340 0.000 0.000 0.324 622 R C 0.082 176.412 176.300 0.049 0.000 0.968 622 R CA -0.529 55.630 56.100 0.098 0.000 0.837 622 R CB 1.060 31.424 30.300 0.108 0.000 1.133 622 R HN 0.097 nan 8.270 nan 0.000 0.450 623 T N 4.956 119.524 114.554 0.022 0.000 3.414 623 T HA 0.290 4.641 4.350 0.000 0.000 0.304 623 T C 1.018 175.671 174.700 -0.079 0.000 1.241 623 T CA -0.249 61.849 62.100 -0.003 0.000 1.076 623 T CB -0.503 68.400 68.868 0.057 0.000 1.134 623 T HN 0.327 nan 8.240 nan 0.000 0.759 624 I N 2.923 123.429 120.570 -0.107 0.000 2.683 624 I HA 0.079 4.249 4.170 0.000 0.000 0.286 624 I C 1.244 177.258 176.117 -0.172 0.000 1.175 624 I CA 0.033 61.264 61.300 -0.115 0.000 1.429 624 I CB 0.408 38.351 38.000 -0.095 0.000 1.371 624 I HN 0.362 nan 8.210 nan 0.000 0.569 625 T N 6.838 121.281 114.554 -0.185 0.000 2.859 625 T HA 0.497 4.847 4.350 0.000 0.000 0.281 625 T C -0.214 174.415 174.700 -0.118 0.000 1.005 625 T CA -0.794 61.159 62.100 -0.245 0.000 1.025 625 T CB 0.810 69.501 68.868 -0.294 0.000 0.977 625 T HN 0.370 nan 8.240 nan 0.000 0.458 626 L N 4.017 125.188 121.223 -0.087 0.000 2.456 626 L HA 0.216 4.556 4.340 0.000 0.000 0.272 626 L C 1.098 177.949 176.870 -0.032 0.000 1.189 626 L CA -0.679 54.135 54.840 -0.042 0.000 0.846 626 L CB 0.514 42.556 42.059 -0.029 0.000 1.111 626 L HN 0.624 nan 8.230 nan 0.000 0.475 627 Q N 4.074 123.864 119.800 -0.018 0.000 2.352 627 Q HA 0.189 4.529 4.340 0.000 0.000 0.260 627 Q C -2.088 173.914 176.000 0.003 0.000 0.976 627 Q CA -1.721 54.075 55.803 -0.010 0.000 0.881 627 Q CB 0.422 29.157 28.738 -0.005 0.000 1.235 627 Q HN 0.303 nan 8.270 nan 0.000 0.419 628 P HA -0.036 nan 4.420 nan 0.000 0.265 628 P C 0.506 177.831 177.300 0.041 0.000 1.193 628 P CA 0.911 64.033 63.100 0.038 0.000 0.765 628 P CB 0.575 32.285 31.700 0.018 0.000 0.823 629 G N 1.778 110.633 108.800 0.092 0.000 2.259 629 G HA2 -0.202 3.758 3.960 0.000 0.000 0.217 629 G HA3 -0.202 3.758 3.960 0.000 0.000 0.217 629 G C 0.390 175.316 174.900 0.043 0.000 1.001 629 G CA -0.034 45.089 45.100 0.038 0.000 0.627 629 G HN 0.591 nan 8.290 nan 0.000 0.501 630 S N 2.512 118.232 115.700 0.033 0.000 2.580 630 S HA 0.491 4.961 4.470 0.000 0.000 0.266 630 S C -1.985 172.585 174.600 -0.051 0.000 1.354 630 S CA -0.240 57.950 58.200 -0.015 0.000 1.008 630 S CB 1.094 64.276 63.200 -0.029 0.000 0.898 630 S HN 0.334 nan 8.310 nan 0.000 0.555 631 P HA 0.452 nan 4.420 nan 0.000 0.276 631 P C -0.926 176.180 177.300 -0.323 0.000 1.244 631 P CA -0.550 62.293 63.100 -0.429 0.000 0.801 631 P CB 0.345 31.348 31.700 -1.163 0.000 1.006 632 c N -1.027 117.402 118.600 -0.285 0.000 3.285 632 c HA 0.689 5.259 4.570 0.000 0.000 0.325 632 c C -0.373 173.647 174.090 -0.117 0.000 1.304 632 c CA -0.815 55.417 56.329 -0.162 0.000 1.319 632 c CB 0.314 42.767 42.510 -0.095 0.000 1.640 632 c HN 0.673 nan 8.230 nan 0.000 0.477 633 N N 1.245 119.910 118.700 -0.058 0.000 2.671 633 N HA -0.128 4.612 4.740 0.000 0.000 0.261 633 N C -0.342 175.181 175.510 0.021 0.000 1.053 633 N CA 1.455 54.495 53.050 -0.016 0.000 0.732 633 N CB -1.329 37.144 38.487 -0.023 0.000 0.887 633 N HN 1.028 nan 8.380 nan 0.000 0.546 634 D N 0.168 120.602 120.400 0.058 0.000 2.689 634 D HA -0.255 4.385 4.640 0.000 0.000 0.237 634 D C 0.013 176.480 176.300 0.279 0.000 1.148 634 D CA 1.447 55.550 54.000 0.170 0.000 0.656 634 D CB -1.542 39.332 40.800 0.123 0.000 1.050 634 D HN 0.626 nan 8.370 nan 0.000 0.426 635 F N -2.431 117.535 119.950 0.027 0.000 3.091 635 F HA -0.309 4.218 4.527 0.000 0.000 0.288 635 F C 1.579 177.399 175.800 0.033 0.000 0.907 635 F CA 0.843 58.864 58.000 0.034 0.000 1.028 635 F CB -1.103 37.915 39.000 0.030 0.000 1.022 635 F HN 0.107 nan 8.300 nan 0.000 0.665 636 R N 0.002 120.552 120.500 0.083 0.000 2.254 636 R HA 0.495 4.835 4.340 0.000 0.000 0.193 636 R C 1.243 177.556 176.300 0.023 0.000 0.929 636 R CA 0.831 56.968 56.100 0.060 0.000 1.038 636 R CB 0.533 30.854 30.300 0.034 0.000 1.009 636 R HN 0.450 nan 8.270 nan 0.000 0.512 637 G N -1.804 106.983 108.800 -0.022 0.000 2.663 637 G HA2 0.425 4.385 3.960 0.000 0.000 0.299 637 G HA3 0.425 4.385 3.960 0.000 0.000 0.299 637 G C -1.741 173.121 174.900 -0.063 0.000 1.372 637 G CA -0.625 44.431 45.100 -0.072 0.000 0.781 637 G HN 0.056 nan 8.290 nan 0.000 0.491 638 Y N -2.157 118.119 120.300 -0.040 0.000 2.602 638 Y HA 0.750 5.300 4.550 0.000 0.000 0.342 638 Y C -0.272 175.614 175.900 -0.023 0.000 1.029 638 Y CA -1.939 56.129 58.100 -0.052 0.000 1.080 638 Y CB 0.877 39.316 38.460 -0.034 0.000 1.284 638 Y HN 0.533 nan 8.280 nan 0.000 0.485 639 c N 3.143 121.818 118.600 0.126 0.000 2.369 639 c HA 0.331 4.901 4.570 0.000 0.000 0.358 639 c C 0.181 174.390 174.090 0.197 0.000 1.274 639 c CA -0.386 55.987 56.329 0.074 0.000 1.935 639 c CB -0.449 42.088 42.510 0.046 0.000 2.431 639 c HN 0.744 nan 8.230 nan 0.000 0.545 640 D N 1.285 121.770 120.400 0.141 0.000 2.380 640 D HA 0.114 4.754 4.640 0.000 0.000 0.254 640 D C 1.131 177.501 176.300 0.118 0.000 1.288 640 D CA -0.354 53.779 54.000 0.221 0.000 1.008 640 D CB 0.544 41.537 40.800 0.322 0.000 1.099 640 D HN 0.269 nan 8.370 nan 0.000 0.537 641 V N -0.320 119.612 119.914 0.030 0.000 3.406 641 V HA -0.049 4.071 4.120 0.000 0.000 0.263 641 V C 1.207 177.122 176.094 -0.297 0.000 1.172 641 V CA 0.775 62.966 62.300 -0.183 0.000 1.140 641 V CB -0.603 31.022 31.823 -0.330 0.000 0.784 641 V HN 0.360 nan 8.190 nan 0.000 0.467 642 F N -0.651 119.312 119.950 0.023 0.000 2.765 642 F HA 0.301 4.828 4.527 0.000 0.000 0.302 642 F C 1.205 177.012 175.800 0.012 0.000 1.111 642 F CA -0.069 57.939 58.000 0.014 0.000 1.359 642 F CB -0.125 38.881 39.000 0.010 0.000 1.097 642 F HN 0.054 nan 8.300 nan 0.000 0.577 643 M N -0.418 119.262 119.600 0.134 0.000 2.818 643 M HA -0.251 4.229 4.480 0.000 0.000 0.204 643 M C -0.114 176.244 176.300 0.098 0.000 0.552 643 M CA 0.746 56.100 55.300 0.090 0.000 0.687 643 M CB -1.843 30.801 32.600 0.074 0.000 2.512 643 M HN 0.044 nan 8.290 nan 0.000 0.563 644 R N -1.104 119.457 120.500 0.102 0.000 2.668 644 R HA 0.714 5.054 4.340 0.000 0.000 0.279 644 R C -0.287 175.988 176.300 -0.041 0.000 0.976 644 R CA -0.679 55.442 56.100 0.035 0.000 0.978 644 R CB 2.050 32.365 30.300 0.025 0.000 1.133 644 R HN 0.402 nan 8.270 nan 0.000 0.484 645 c N 2.638 121.189 118.600 -0.082 0.000 2.401 645 c HA 0.534 5.104 4.570 0.000 0.000 0.365 645 c C 0.278 174.211 174.090 -0.261 0.000 1.250 645 c CA 0.340 56.574 56.329 -0.158 0.000 2.131 645 c CB -0.011 42.438 42.510 -0.102 0.000 2.445 645 c HN 0.952 nan 8.230 nan 0.000 0.550 646 R N 0.000 120.211 120.500 -0.482 0.000 2.786 646 R HA 0.000 4.340 4.340 0.000 0.000 0.208 646 R CA 0.000 55.760 56.100 -0.567 0.000 0.921 646 R CB 0.000 30.156 30.300 -0.240 0.000 0.687 646 R HN 0.000 nan 8.270 nan 0.000 0.535